[molpro-user] NBO program does not save orbitals

Seth Olsen seth.olsen at uq.edu.au
Tue Aug 21 02:23:19 BST 2012

Hi Molpro-User,

I am trying to use the NBO program to generate a set of NLMO's from a CASSCF wavefunction.  The program goes through the routine and prints the NPA charges, but when I try to use the NLMO orbitals, the program dies, saying that the record specified on the save directive has no contents.  What am I missing?  I attach an example output (with input echoed) for reproduction of the problem.

Many Thanks,


-------------- next part --------------
A non-text attachment was scrubbed...
Name: NLMOProblem2.out.bz2
Type: application/x-bzip2
Size: 13354 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120821/e892c642/attachment.bz2>
-------------- next part --------------

Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

More information about the Molpro-user mailing list